Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Azulene. A test of ab initio methods

Nina Verdal, Sharon A. Rivera, Bruce S. Hudson

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

The inelastic neutron scattering spectrum of crystalline azulene has been measured and compared with the results of isolated molecule ab initio and periodic DFT calculations. The comparison infers that the molecular geometry in the solid state retains the C2v symmetry, and likely the geometry, of the isolated molecule. The disordered nature of crystalline azulene which prevents determination of molecular structure is investigated by consideration of two limiting packing arrangements.

Original languageEnglish (US)
Pages (from-to)38-44
Number of pages7
JournalChemical Physics Letters
Volume437
Issue number1-3
DOIs
StatePublished - Mar 22 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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